Topic: common quantum chemistry calculations for molecules
Lecture Semiempirical models and Computational Chemistry of Molecules
Reading
- Cramer chapter 4, 6.1-6.3, 9.3, 9.4, 10-12
- Jensen 1.8.1, 3.1-3.9, 5, 9, 10.1, 12, 14.6, 15.1-3, 15.6, 16.2
- Szabo chapters 2-3
- Note: A Pople style valence double-zeta 6-31G basis set for carbon has 1s⟶6GTO;2s,2p⟶4*(3GTO+1GTO) = 1+8=9 basis functions. A feature of the Pople style basis sets is that the s and p orbitals are fused when possible into an SP orbital (also called "L" orbital). This means that the s and p GTO's from the same orbital have the same exponent, but different coefficients. This was done to reduce the cost of calculations.
- Note: basis functions are real, but MO coefficients are complex